[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C21H24N2O5S2 — CID 6092486

IUPAC[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C21H24N2O5S2/c1-16-7-9-18(30(26,27)23-11-3-2-4-12-23)14-19(16)22-20(24)15-28-21(25)10-8-17-6-5-13-29-17/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,22,24)/b10-8+
InChIKeyNDBHYJIQLCIOMD-CSKARUKUSA-N
MW448.57 g/mol
LogP3.43
Rot. Bonds7

About [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 6092486) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID6092486
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C21H24N2O5S2/c1-16-7-9-18(30(26,27)23-11-3-2-4-12-23)14-19(16)22-20(24)15-28-21(25)10-8-17-6-5-13-29-17/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,22,24)/b10-8+
InChIKeyNDBHYJIQLCIOMD-CSKARUKUSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6213936
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3342302
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-methylpentanoate
CID 7848057
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6121329
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide
CID 4172811
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4279817
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
2-(4-ethoxyphenoxy)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16546031

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 6092486) is [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is NDBHYJIQLCIOMD-CSKARUKUSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-16-7-9-18(30(26,27)23-11-3-2-4-12-23)14-19(16)22-20(24)15-28-21(25)10-8-17-6-5-13-29-17/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,22,24)/b10-8+.
What are the key properties of [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 448.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6092486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).